CID 67979675

2126177-73-7

Structural Information

Molecular Formula

C₅H₆Br₂N₂

SMILES

CN1C=C(C(=N1)CBr)Br

InChI

InChI=1S/C5H6Br2N2/c1-9-3-4(7)5(2-6)8-9/h3H,2H2,1H3

InChIKey

RKMQNLNNWJQCJF-UHFFFAOYSA-N

Compound name

4-bromo-3-(bromomethyl)-1-methylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 251.88977 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.89705	128.8
[M+Na]+	274.87899	142.1
[M-H]-	250.88249	134.4
[M+NH4]+	269.92359	149.5
[M+K]+	290.85293	127.5
[M+H-H2O]+	234.88703	137.0
[M+HCOO]-	296.88797	145.6
[M+CH3COO]-	310.90362	196.8
[M+Na-2H]-	272.86444	136.7
[M]+	251.88922	163.7
[M]-	251.89032	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe